MMsINC Database Search


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MMsINC code: MMs03049750

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

s1c(ccc1CC)C1NCCc2c1ccc(OC)c2OC

InChI:

InChI=1/C17H21NO2S/c1-4-11-5-8-15(21-11)16-12-6-7-14(19-2)17(20-3)13(12)9-10-18-16/h5-8,16,18H,4,9-10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6764 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.49974	SlogP: 3.65824	Reactive groups: 0

Topological Properties
Globularity: 0.139976	Sterimol/B1: 2.72401	Sterimol/B2: 5.22229	Sterimol/B3: 5.33841
Sterimol/B4: 5.8016	Sterimol/L: 14.7928

Surface and Volume Properties
Accessible surface: 546.841	Positive charged surface: 414.121	Negative charged surface: 132.72	Volume: 300.25
Hydrophobic surface: 493.978	Hydrophilic surface: 52.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03049751
PUBCHEM-ZINC03702980